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arXiv · 1810.06491

Space partitioning of exchange-correlation functionals with the projector augmented-wave method

H. Levämäki·M. Kuisma·K. Kokko
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Abstract

We implement a Becke fuzzy cells type space partitioning scheme for the purposes of exchange-correlation within the GPAW projector augmented-wave method based density functional theory code. Space partitioning is needed in the situation where one needs to treat different parts of a combined system with different exchange-correlation functionals. For example, bulk and surface regions of a system could be treated with functionals that are specifically designed to capture the distinct physics of those regions. Here we use the space partitioning scheme to implement the quasi-nonuniform exchange-correlation scheme, which is a useful practical approach for calculating metallic alloys on the generalized gradient approximation level. We also confirm the correctness of our implementation with a set of test calculations.

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H. Levämäki, M. Kuisma, K. Kokko. 2018-10-15. Space partitioning of exchange-correlation functionals with the projector augmented-wave method. https://doi.org/10.1063/1.5078432

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